Spectrum VF-NPL-QEHF005071 for Scopoletin

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
C10H8O4
192.042258736
O=C1OC=2C=C(O)C(OC)=CC2C=C1
RODXRVNMMDRFIK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_293_p18_G05_POS_QEHF_1286.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.481411462088761
0.7561105778024322
210.0760803222656
[M+NH4]+
22.650906886247274 ppm
-0.004758413734407441 Da